(2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C15H18ClFO4 — CID 174579780

IUPAC(2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(CCc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C15H18ClFO4/c1-15(2,3)21-14(20)10(13(18)19)6-4-9-5-7-11(16)12(17)8-9/h5,7-8,10H,4,6H2,1-3H3,(H,18,19)
InChIKeyYRLNVCRONUFZKM-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.45
Rot. Bonds5

About (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

(2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 174579780) has the molecular formula C15H18ClFO4 and a molecular weight of 316.76 g/mol. Its IUPAC name is (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID174579780
Molecular FormulaC15H18ClFO4
Molecular Weight316.76 g/mol
Exact Mass316.09
IUPAC Name(2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(CCc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C15H18ClFO4/c1-15(2,3)21-14(20)10(13(18)19)6-4-9-5-7-11(16)12(17)8-9/h5,7-8,10H,4,6H2,1-3H3,(H,18,19)
InChIKeyYRLNVCRONUFZKM-UHFFFAOYSA-N
XLogP3.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
3-[(4-chloro-3-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 107881650
(2S)-3-amino-4-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923733
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
CID 64687546
4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174827067

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 174579780) is (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)C(CCc1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is YRLNVCRONUFZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO4/c1-15(2,3)21-14(20)10(13(18)19)6-4-9-5-7-11(16)12(17)8-9/h5,7-8,10H,4,6H2,1-3H3,(H,18,19).
What are the key properties of (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
(2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 316.76 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 174579780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).